3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.1168 1.4478 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 0.8175 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -3.0233 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -2.5892 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -2.1708 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 3.2169 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -0.8252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -0.4172 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 0.5607 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3947 0.9450 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -1.3837 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -1.6648 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.8529 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 1.1123 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.8799 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 0.2780 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 -1.1078 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0530 0.0859 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 1.4497 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 2.2412 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 2.1957 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 -1.7456 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0906 -0.2378 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 2.1671 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -3.4137 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 -2.7287 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 3.7067 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 2.6732 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 2.6725 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7401 2.4955 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,8-trihydroxy-3-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
4.3 InChlKey
JDIORNFCMMYMLF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 青叶胆 |
All - grass of Mile Swertia |
Herba Swertiae |
7. 相关靶点
8. 相关疾病
